-
1
-
-
1642357706
-
The many roles of computation in drug discovery
-
William L. Jorgensen. The many roles of computation in drug discovery. Science, 303:1813-1818, 2004.
-
(2004)
Science
, vol.303
, pp. 1813-1818
-
-
Jorgensen, W.L.1
-
3
-
-
0034677966
-
Drug discovery: A historical perspective
-
J. Drews. Drug discovery: a historical perspective. Science, 287:1960, 2000.
-
(2000)
Science
, vol.287
, pp. 1960
-
-
Drews, J.1
-
4
-
-
0037008160
-
Approaches to the description and prediction of the binding affinity of small-molecule ligands to macromolecular receptors
-
G. Klebe and H. Gohlke. Approaches to the description and prediction of the binding affinity of small-molecule ligands to macromolecular receptors. Angew. Chemie (Intl. Ed.), 41:2644, 2002.
-
(2002)
Angew. Chemie (Intl. Ed.)
, vol.41
, pp. 2644
-
-
Klebe, G.1
Gohlke, H.2
-
5
-
-
0036007208
-
Virtual screening and fast automated docking methods
-
G. Schneider and H.J. Boehm. Virtual screening and fast automated docking methods. Drug Discovery Today, 7:64, 2003.
-
(2003)
Drug Discovery Today
, vol.7
, pp. 64
-
-
Schneider, G.1
Boehm, H.J.2
-
6
-
-
0037107887
-
Structure-based virtual screening: An overview
-
Paul D. Lyne. Structure-based virtual screening: an overview. Drug Discovery Today, 7:1047, 2002.
-
(2002)
Drug Discovery Today
, vol.7
, pp. 1047
-
-
Lyne, P.D.1
-
7
-
-
0034649618
-
Protein-based virtual screening of chemical databases. 1. evaluation of different docking/scoring combinations
-
C. Bissantz, G. Folkerts, and D. Rognan. Protein-based virtual screening of chemical databases. 1. evaluation of different docking/scoring combinations. J. Med. Chem., 43:4759, 2000.
-
(2000)
J. Med. Chem.
, vol.43
, pp. 4759
-
-
Bissantz, C.1
Folkerts, G.2
Rognan, D.3
-
8
-
-
0031302358
-
Flexible protein-ligand docking by global energy optimization in internal coordinates
-
Maxim Totrov and Ruben Abagyan. Flexible protein-ligand docking by global energy optimization in internal coordinates. Proteins, 29:215-220, 1998.
-
(1998)
Proteins
, vol.29
, pp. 215-220
-
-
Totrov, M.1
Abagyan, R.2
-
9
-
-
0032718788
-
The sensitivity of the results of molecular docking to induced fit effects: Application to thrombin, thermolysin and neuraminidase
-
C. W. Murray, C. A. Baxter, and A. D. Frenkel. The sensitivity of the results of molecular docking to induced fit effects: Application to thrombin, thermolysin and neuraminidase. J. Comput.-Aided Mol. Design, 13:547-562, 1999.
-
(1999)
J. Comput.-aided Mol. Design
, vol.13
, pp. 547-562
-
-
Murray, C.W.1
Baxter, C.A.2
Frenkel, A.D.3
-
10
-
-
0033674405
-
Virtual screening with solvation and ligand-induced complementarity
-
V. Schnecke and L.A. Kuhn. Virtual screening with solvation and ligand-induced complementarity. Persp. Drug. Des. Discovery, 20:171, 2000.
-
(2000)
Persp. Drug. Des. Discovery
, vol.20
, pp. 171
-
-
Schnecke, V.1
Kuhn, L.A.2
-
11
-
-
0036137713
-
Automated docking to multiple target structures: Incorporation of protein mobility and structural water heterogeneity in autodock
-
F. Osterberg. Automated docking to multiple target structures: incorporation of protein mobility and structural water heterogeneity in autodock. Proteins, 46:34, 2002.
-
(2002)
Proteins
, vol.46
, pp. 34
-
-
Osterberg, F.1
-
12
-
-
0035957528
-
Flexe: Efficient molecular docking consiudering protein structure variations
-
H. Claußen, C. Buning, M. Rarey, and T. Lengbauer. Flexe: Efficient molecular docking consiudering protein structure variations. J. Mol. Biol., 308:377-395, 2001.
-
(2001)
J. Mol. Biol.
, vol.308
, pp. 377-395
-
-
Claußen, H.1
Buning, C.2
Rarey, M.3
Lengbauer, T.4
-
13
-
-
1442351132
-
Protein flexibility in ligand docking and virtual screening to protein kinases
-
Claudio N. Cavasotto and Ruben A. Abagyan. Protein flexibility in ligand docking and virtual screening to protein kinases. J. Mol. Biol., 337:1161, 2004.
-
(2004)
J. Mol. Biol.
, vol.337
, pp. 1161
-
-
Cavasotto, C.N.1
Abagyan, R.A.2
-
14
-
-
1842471241
-
Testing a flexible-receptor docking algorithm in a model binding site
-
Binqung Q. Wei, Larry H. Weaver, Anna M. Ferrari, Brian W. Matthews, and Brian K. Shoichet. Testing a flexible-receptor docking algorithm in a model binding site. J. Mol. Biol, 337:1161, 2004.
-
(2004)
J. Mol. Biol
, vol.337
, pp. 1161
-
-
Wei, B.Q.1
Weaver, L.H.2
Ferrari, A.M.3
Matthews, B.W.4
Shoichet, B.K.5
-
15
-
-
0037136192
-
Comparison of stochastic optimization methods for receptor-ligand docking
-
H. Merlitz and W. Wenzel. Comparison of stochastic optimization methods for receptor-ligand docking. Chem. Phys. Lett, 362:271-277, 2002.
-
(2002)
Chem. Phys. Lett
, vol.362
, pp. 271-277
-
-
Merlitz, H.1
Wenzel, W.2
-
16
-
-
0037424459
-
Application of the stochastic tunneling method to high throughput database screening
-
H. Merlitz, B. Burghardt, and W. Wenzel. Application of the stochastic tunneling method to high throughput database screening. Chem, Phys. Lett., 370:68, 2003.
-
(2003)
Chem, Phys. Lett.
, vol.370
, pp. 68
-
-
Merlitz, H.1
Burghardt, B.2
Wenzel, W.3
-
17
-
-
4444360113
-
Fluctuation analysis and accuracy of a large-scale in silico screen
-
W. Wenzel H. Merlitz, T. Herges. Fluctuation analysis and accuracy of a large-scale in silico screen. J. Comp. Chem., 25:1568-1575, 2004.
-
(2004)
J. Comp. Chem.
, vol.25
, pp. 1568-1575
-
-
Wenzel, W.1
Merlitz, H.2
Herges, T.3
-
18
-
-
0001487498
-
Stochastic tunneling approach for global optimization of complex potential energy landscapes
-
W. Wenzel and K. Harnacher. Stochastic tunneling approach for global optimization of complex potential energy landscapes. Phys. Rev. Lett., 82:3003-3007, 1999.
-
(1999)
Phys. Rev. Lett.
, vol.82
, pp. 3003-3007
-
-
Wenzel, W.1
Harnacher, K.2
-
19
-
-
2442486800
-
Impact of receptor flexibility on in-silico screening performance
-
H. Merlitz and W. Wenzel. Impact of receptor flexibility on in-silico screening performance. Chem. Phys. Lett, 390:500, 2004.
-
(2004)
Chem. Phys. Lett
, vol.390
, pp. 500
-
-
Merlitz, H.1
Wenzel, W.2
-
20
-
-
0042786508
-
Development of an all-atom force field for heterocycles.properties of liquid pyridine and diazenes
-
W.L. Jorgensen and N.A. McDonald. Development of an all-atom force field for heterocycles.properties of liquid pyridine and diazenes. J. Mol. Struct., 424:145, 1997.
-
(1997)
J. Mol. Struct.
, vol.424
, pp. 145
-
-
Jorgensen, W.L.1
McDonald, N.A.2
-
21
-
-
11644261806
-
Automated docking using a lamarckian genetic algorithm and an empirical binding free energy function
-
G.M. Morris, D.S. Goodsell, R. Halliday andR. Huey, W.E. Hart, R.K. Belew, and A.J. Olson. Automated docking using a lamarckian genetic algorithm and an empirical binding free energy function. J. Comput. Chem., 19:1639, 1998.
-
(1998)
J. Comput. Chem.
, vol.19
, pp. 1639
-
-
Morris, G.M.1
Goodsell, D.S.2
Halliday, R.3
Huey, R.4
Hart, W.E.5
Belew, R.K.6
Olson, A.J.7
-
22
-
-
0032529367
-
Exploring the active site of herpes simplex virus type-1 thymidine kinase by x-ray crystallographyof complexes aciclovir and other ligands
-
J.N. Champness, M.S. Bennett, F. Wien, R. Visse, W.C. Summers, P. Herdewijn, E. de Clerq, T. Ostrowski, and R.L. Jarvestand M.R. Sanderson. Exploring the active site of herpes simplex virus type-1 thymidine kinase by x-ray crystallographyof complexes aciclovir and other ligands. Proteins, 32:350, 1998.
-
(1998)
Proteins
, vol.32
, pp. 350
-
-
Champness, J.N.1
Bennett, M.S.2
Wien, F.3
Visse, R.4
Summers, W.C.5
Herdewijn, P.6
De Clerq, E.7
Ostrowski, T.8
Jarvestand, R.L.9
Sanderson, M.R.10
-
23
-
-
0036973210
-
Methodology and open problems of molecular docking: Cases of dihydroorotate dehydrogenase, thymidine kinase and phosphodiesterase 4
-
P. Pospisil, T. Kuoni, L. Scapozza, and G. Folkers. Methodology and open problems of molecular docking: Cases of dihydroorotate dehydrogenase, thymidine kinase and phosphodiesterase 4. J. Recept. Signal Transduct. Res., 22:141, 2002.
-
(2002)
J. Recept. Signal Transduct. Res.
, vol.22
, pp. 141
-
-
Pospisil, P.1
Kuoni, T.2
Scapozza, L.3
Folkers, G.4
-
24
-
-
0037806022
-
Sensitivity of molecular docking to induced fit effects in influenza virus neuraminidase
-
Louise Birch, Christopher W. Murray, Michael J. Hartshorn, Ian J. Tickle, and Marcel L. Verdonk. Sensitivity of molecular docking to induced fit effects in influenza virus neuraminidase. J. Comput. Aided Mol. Design, 16:855, 2002.
-
(2002)
J. Comput. Aided Mol. Design
, vol.16
, pp. 855
-
-
Birch, L.1
Murray, C.W.2
Hartshorn, M.J.3
Tickle, I.J.4
Verdonk, M.L.5
-
25
-
-
0028501715
-
National cancer institute drug information system 3d database
-
G.W.A. Milne, M.C. Nicklaus, J.S. Driscoll, and and D. Zaharevitz S. Wang. National cancer institute drug information system 3d database. J. Chem. Inf. Comput. Sci., 34:1219, 1994.
-
(1994)
J. Chem. Inf. Comput. Sci.
, vol.34
, pp. 1219
-
-
Milne, G.W.A.1
Nicklaus, M.C.2
Driscoll, J.S.3
Zaharevitz, D.4
Wang, S.5
|